About 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid
3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid (PubChem CID 67972653) has the molecular formula C26H20Cl2FN3O5
and a molecular weight of 544.37 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid.
Molecular Properties
| Compound Name | 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid |
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| PubChem CID | 67972653 |
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| Molecular Formula | C26H20Cl2FN3O5 |
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| Molecular Weight | 544.37 g/mol |
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| Exact Mass | 543.08 |
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| IUPAC Name | 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid |
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| SMILES | O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(O)C(=O)O)c1cc(-c2ccccc2Cl)no1 |
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| InChI | InChI=1S/C26H20Cl2FN3O5/c27-17-9-10-21(29)19(11-17)16-7-5-15(6-8-16)13-32(14-23(33)26(35)36)30-25(34)24-12-22(31-37-24)18-3-1-2-4-20(18)28/h1-12,23,33H,13-14H2,(H,30,34)(H,35,36) |
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| InChIKey | QIIFZAMIGIEWAU-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 115.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.37 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid (CID 67972653) is 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid is O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(O)C(=O)O)c1cc(-c2ccccc2Cl)no1.
What is the InChIKey of 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid?
The InChIKey is QIIFZAMIGIEWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FN3O5/c27-17-9-10-21(29)19(11-17)16-7-5-15(6-8-16)13-32(14-23(33)26(35)36)30-25(34)24-12-22(31-37-24)18-3-1-2-4-20(18)28/h1-12,23,33H,13-14H2,(H,30,34)(H,35,36).
What are the key properties of 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid?
3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid has a molecular weight of 544.37 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67972653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).